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The last 5 uploaded publications
Subvalence Orbitals and Diffuse Functions in Accurate Electronic Structure Calculations: Insights from Nitrogenase Fe–S Dimer Clusters
Dayou Zhang, Maryam Mansoori Kermani, Donald G Truhlar (2025). Subvalence Orbitals and Diffuse Functions in Accurate Electronic Structure Calculations: Insights from Nitrogenase Fe–S Dimer Clusters. , 16(33), DOI: https://doi.org/10.1021/acs.jpclett.5c02068.
Article25 days agoHydrogenation of ethylene over molybdenum–sulfur complexes supported on UiO-66
Maryam Mansoori Kermani, Matthew Neurock, Donald G Truhlar (2025). Hydrogenation of ethylene over molybdenum–sulfur complexes supported on UiO-66. , 28(2), DOI: https://doi.org/10.1039/d5cp03043a.
Article25 days agoCreating Benchmarks for Lithium Clusters and Using Them for Testing and Validation
Maryam Mansoori Kermani, Donald G Truhlar (2024). Creating Benchmarks for Lithium Clusters and Using Them for Testing and Validation. , 20(23), DOI: https://doi.org/10.1021/acs.jctc.4c01224.
Article25 days agoModeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?
Hanwei Li, Maryam Mansoori Kermani, Alistar Ottochian, Orlando Crescenzi, Benjamin G. Janesko, Donald G Truhlar, Giovanni Scalmani, Michael J. Frisch, Ilaria Ciofini, Carlo Adamo (2024). Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?. , 146(10), DOI: https://doi.org/10.1021/jacs.3c12713.
Article25 days agoBarrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules
Maryam Mansoori Kermani, Hanwei Li, Alistar Ottochian, Orlando Crescenzi, Benjamin G. Janesko, Giovanni Scalmani, Michael J. Frisch, Ilaria Ciofini, Carlo Adamo, Donald G Truhlar (2023). Barrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules. , 14(29), DOI: https://doi.org/10.1021/acs.jpclett.3c01309.
Article25 days ago